Vigyaan is a live Linux environment based on Knoppix that provides bioinformatics tools for tasks like sequence alignment, structure visualization, molecular dynamics simulations, and more. It contains demos of tools like Artemis, ClustalX, Ghemical, GROMACS, Jmol, Open Babel, NJPlot, PSI3, PyMOL, Rasmol, Raster3D, and TINKER. PSI3 is a program for ab initio quantum chemistry calculations that can perform Hartree-Fock, coupled cluster, and configuration interaction methods with basis sets of up to 32,768 functions.

1. LIVE BIOTOOLS Through”VIGYAAN” Palani Kannan. K AU-KBC Research Centre

12. GROMACS Groningen Machine for Chemical Simulations

14. molecular dynamics (MD) a computer simulation technique where the time evolution of a set of interacting atoms is followed by integrating their equations of motion In molecular dynamics we follow the laws of classical mechanics, and most notably Newton's law: F=ma Here, m is the atom mass, a its acceleration, and F the force acting upon it, due to the interactions with other atoms.

22. PSI3 is a program system and development platform for ab initio molecular electronic structure computations. The PSI3 suite of quantum chemical programs is designed for efficient, high-accuracy calculations of properties of small to medium-sized molecules. It’s capabilities include a variety of Hartree-Fock, coupled cluster, complete-active-space self-consistent-field, and multi-reference configuration interaction models. Molecular point-group symmetry is utilized throughout to maximize efficiency. Non-standard computations are possible using a customizable input format. PSI3 can perform ab initio computations employing basis sets of up to 32768 contracted Gaussian-type functions of virtually arbitrary orbital quantum number. PSI3 can recognize and exploit the largest Abelian subgroup of the point group describing the full symmetry of the molecule.

23. It includes mature programming interfaces for parsing user input, accessing commonly used data such as basis-set information or molecular orbital coefficients, and retrieving and storing binary data especially multi-index quantities such as electron repulsion integrals. This platform is useful for the rapid implementation of both standard quantum chemical methods, as well as the development of new models. Features that have already been implemented include Hartree-Fock, multiconfigurational self-consistent-field, second-order Møller-Plesset perturbation theory, coupled cluster, and configuration interaction wave functions. Distinctive capabilities include the ability to employ Gaussian basis functions with arbitrary angular momentum levels; linear R12 second-order perturbation theory; coupled cluster frequency-dependent response properties, including dipole polarizabilities and optical rotation; and diagonal Born-Oppenheimer corrections with correlated wave functions.

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